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1-(4-{[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

ChemBase ID: 865698
Molecular Formular: C21H28N2O2S
Molecular Mass: 372.52422
Monoisotopic Mass: 372.18714915
SMILES and InChIs

SMILES:
N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)Cc1ccc(cc1)C
Canonical SMILES:
OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1csc(c1)C(=O)C
InChI:
InChI=1S/C21H28N2O2S/c1-16-3-5-18(6-4-16)13-23-9-8-22(14-20(23)7-10-24)12-19-11-21(17(2)25)26-15-19/h3-6,11,15,20,24H,7-10,12-14H2,1-2H3
InChIKey:
XISKRWOCZMWQNM-UHFFFAOYSA-N

Cite this record

CBID:865698 http://www.chembase.cn/molecule-865698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
IUPAC Traditional name
1-(4-{[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethanone
Synonyms
1-(4-{[3-(2-hydroxyethyl)-4-(4-methylbenzyl)-1-piperazinyl]methyl}-2-thienyl)ethanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.873086  H Acceptors
H Donor LogD (pH = 5.5) 0.9725304 
LogD (pH = 7.4) 2.5816998  Log P 2.8998103 
Molar Refractivity 108.4252 cm3 Polarizability 41.75927 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.49  LOG S -1.48 
Polar Surface Area 43.78 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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